Task: analyze forbidden bonds, certain Ti-O-C angles on: (i) crest conformers, (ii) xtb optimization steps (iii) DFT opt steps¶

Setup¶

Import libraries¶

Helper functions¶

Define some constants¶

Analysis: forbidden bond distances, Ti-O-C angles, etc¶

1. Define features of interest: bonds, angles, etc.¶

2. Define datasets¶

Define dataset(s) containing CREST conformers¶

Define dataset(s) containing xtb optimization trajectories¶

Define dataset(s) containing DFT optimization trajectories¶

3. Analysis of forbidden bonds¶

Plot forbidden bonds distances for CREST conformers¶

Plot forbidden bonds distances for xtb optimization steps¶

Plot forbidden bonds distances: DFT optimization steps, reoptimize CREST best with DFT¶

4. Analysis of Ti-O-C angles¶

Ti-O-C angles of CREST conformers¶

Ti-O-C angles with xtb optimization¶

Ti-O-C angles with DFT¶

Histograms¶

Box-plots¶

End¶